General Information of the Compound
Compound ID
CP0274708
Compound Name
1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
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Synonyms
(E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene
(E)-3,4',5-Trimethoxystilbene
(E)-3,5,4'-Trimethoxystilbene
1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
22255-22-7
3,4',5-trimethoxy-trans-stilbene
3,4',5-trimethoxystilbene
3,5,4'-trimethoxystilbene
5-[2-(4-Methoxyphenyl)Ethenyl]-1,3-Dimethoxy Benzene
CHEMBL296411
E-Resveratrol trimethyl ether
GDHNBPHYVRHYCC-SNAWJCMRSA-N
TRIMETHOXYSTILBENE
TRISMETHOXYRESVERATROL
trans-3,4',5-trimethoxystilbene
trans-Trimethoxyresveratrol
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Structure
Formula
C17H18O3
Molecular Weight
270.328
Canonical SMILES
COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1
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InChI
InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+
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InChIKey
GDHNBPHYVRHYCC-SNAWJCMRSA-N
Physicochemical Property
logP
3.8828
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
27.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5388063
SID: 15221887
ChEMBL ID
CHEMBL296411
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000828 HL60/MDR Homo sapiens (Human)  2
1
AC50 = 50000 nM
   TI
   LI
   LO
   TS
2
IC50 = 8000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
Ki = 261 nM
   TI
   LI
   LO
   TS
Protein ID: PT01242, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL Homo sapiens (Human)  1
1
IC50 = 760 nM
   TI
   LI
   LO
   TS
Protein ID: PT02148, Transient receptor potential cation channel subfamily A member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 1700 nM
   TI
   LI
   LO
   TS
2
IC50 = 3000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( TRISMETHOXYRESVERATROL )
Drug Name TRISMETHOXYRESVERATROL
Target(s)
Cytochrome P450 1B1 (CYP1B1)
Inhibitor
Multidrug resistance protein 1 (ABCB1)
Inhibitor
Tyrosine-protein kinase ABL1 (ABL)
Inhibitor